GENERAL INFO

Title: 000248981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -966.182625389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9956 1.7334 2.5323 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4984 -128.6285 -141.9188 7.8263 -14.1824 1.9766

JOB |

Energies

Energy Value Units
SCF Done: -966.182627419 Eh
Zero-point correction 0.439838 Eh
Thermal correction to Energy 0.461738 Eh
Thermal correction to Enthalpy 0.462682 Eh
Thermal correction to Gibbs Free Energy 0.389558 Eh
Sum of electronic and zero-point Energies -965.742789 Eh
Sum of electronic and thermal Energies -965.720889 Eh
Sum of electronic and thermal Enthalpies -965.719945 Eh
Sum of electronic and thermal Free Energies -965.793070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9959 -1.7698 -2.5069 3.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0796 -128.7346 -142.0529 -7.7145 14.1687 1.7639

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